#46 Error in converting molecules as ligands in openbabel

[Tarunkumar Singh]

Hey,
I loaded a library of molecules in open babel and minimized them all. After minimization I tried converting all the molecules as ligands for virtual screening but the following error occured always and the PyRx doesn't respond after a point. I'm attaching the screenshot of the error.
Please help solve the issue.
Thanks.

[Sarkis Dallakian]

Hey,

You might have an unusual atom type that it can't setup forcefield for.  You can either try a different forcefield using Edit > Preferences > Open Babel or exclude molecules giving this error.

Thank you for using PyRx.

[Tarunkumar Singh]

Thank you for your suggestions, will try doing it soon and check the
process.

On Thu, Jan 23, 2020 at 7:12 AM Sarkis Dallakian sarkiss@users.sourceforge.net wrote:

Hey,

You might have an unusual atom type that it can't setup forcefield for.
You can either try a different forcefield using Edit > Preferences > Open
Babel or exclude molecules giving this error.

Thank you for using PyRx.

• [tickets:#46] https://sourceforge.net/p/pyrx/tickets/46/ Error in
  converting molecules as ligands in openbabel*

Status: open
Milestone: 0.9.x
Created: Wed Jan 22, 2020 12:28 PM UTC by Tarunkumar Singh
Last Updated: Wed Jan 22, 2020 12:28 PM UTC
Owner: Sarkis Dallakian
Attachments:

• Pixlr_20200121192435615.jpg
  https://sourceforge.net/p/pyrx/tickets/46/attachment/Pixlr_20200121192435615.jpg
  (42.2 kB; image/jpeg)

Hey,
I loaded a library of molecules in open babel and minimized them all.
After minimization I tried converting all the molecules as ligands for
virtual screening but the following error occured always and the PyRx
doesn't respond after a point. I'm attaching the screenshot of the error.
Please help solve the issue.
Thanks.

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